4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 51873
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c12nc[nH]c1CCC(C(=O)O)C2
• Canonical SMILES: OC(=O)C1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C8H10N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,11,12)
• InChIKey: LQXRWFGXMQZLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydro-1H-benzimidazole-5-carboxylic acid; 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylic acid; 4,5,6,7-Tetrahydro-1H-benzo[d]imidazole-5-carboxylic acid

Database IDs

• CAS Number: 26751-24-6
• MDL Number: MFCD03839866
• PubChem SID: 162056636
• PubChem CID: 11030183

CALCULATED PROPERTIES

• Acid pKa: 4.0117464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.127989
• LogD (pH = 7.4): -2.1237416
• Log P: -1.0770651
• Molar Refractivity: 42.3426 cm^3
• Polarizability: 16.18426 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%